GENERAL INFO

Title: /30 30_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477235
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17BIN2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -860.916960039 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3717 5.7584 0.0031 8.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7813 -104.0997 -102.3692 -1.5299 0.2280 -0.0787

JOB |

Energies

Energy Value Units
SCF Done: -860.916960039 Eh
Zero-point correction 0.266296 Eh
Thermal correction to Energy 0.283686 Eh
Thermal correction to Enthalpy 0.284630 Eh
Thermal correction to Gibbs Free Energy 0.214176 Eh
Sum of electronic and zero-point Energies -860.650664 Eh
Sum of electronic and thermal Energies -860.633274 Eh
Sum of electronic and thermal Enthalpies -860.632330 Eh
Sum of electronic and thermal Free Energies -860.702784 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3717 5.7584 0.0031 8.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7813 -104.0997 -102.3692 -1.5299 0.2280 -0.0787

JOB |

Energies

Energy Value Units
SCF Done: -861.532645546 Eh

Energy Value Units
HF -861.5326455 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3484 5.6888 0.0041 8.5244

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4939 -105.1334 -102.9388 -1.1362 0.2293 -0.0884

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